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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:52:35 UTC

Update Date

2022-03-07 02:54:40 UTC

HMDB ID

HMDB0035853

Secondary Accession Numbers

HMDB35853

Metabolite Identification

Common Name

Fasciculol C

Description

3beta-Methoxy-7-multiflorene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-Methoxy-7-multiflorene is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061308452D          

 36 39  0  0  0  0            999 V2000
    1.5685    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 27  1  0  0  0  0
M  END

HMDB0035853
     RDKit          3D
Fasciculol C
 88 91  0  0  0  0  0  0  0  0999 V2000
   -7.2298    0.9381   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    1.5789   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    1.8812    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924    2.7402   -0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501    0.6543    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359   -0.4844    0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.2196   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -0.6784    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -1.2667    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -2.0390   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313   -3.0120   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -0.3330    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.8056   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    1.0980   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -0.2257   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.9943   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.1050   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -0.4432    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -0.7695    1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.5970    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.6953    2.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -0.9132    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.3910    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7569    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.2987    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -0.3652    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.0380    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    1.8926    2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.5328    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    2.1680    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    0.4225   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705   -0.5681   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    1.0417   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.2096   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    0.7229   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    1.1097   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5663   -0.1129   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0026    1.5275   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3029    0.9766   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4554    1.6674    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1757    1.3000   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6037    2.9723   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.6617   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992    1.1776    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8558   -1.2210    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.1760   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -0.2198   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -1.5661    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.1649    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -2.0787    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -1.4335   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.5982   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -3.6325   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    0.2091    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    1.7532   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.6225   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6994   -1.4176   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5073   -0.2380   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    0.0261    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -1.7623    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -1.2877    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    1.2744    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.9695    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4263   -2.5921   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -2.7140    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -1.1086    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3400    2.0945   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
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 22 23  1  0
 18 24  1  0
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 24 26  1  0
 26 27  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 22 12  1  0
 34 24  1  0
 22 15  1  0
 36 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
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  4 43  1  0
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 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
M  END


  Mrv0541 05061308452D          

 36 39  0  0  0  0            999 V2000
    1.5685    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6962    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8790    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5008    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035853

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3

> <INCHI_KEY>
YRXIDKUVBPMNRA-UHFFFAOYSA-N

> <FORMULA>
C30H52O6

> <MOLECULAR_WEIGHT>
508.7303

> <EXACT_MASS>
508.376389396

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.382253982262036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-4,5,16-triol

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.9017941496666662

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.022659973136587

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.420976914706607

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26520082222120667

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
141.621

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-4,5,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035853
     RDKit          3D
Fasciculol C
 88 91  0  0  0  0  0  0  0  0999 V2000
   -7.2298    0.9381   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    1.5789   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    1.8812    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924    2.7402   -0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501    0.6543    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359   -0.4844    0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.2196   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -0.6784    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -1.2667    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -2.0390   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313   -3.0120   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -0.3330    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.8056   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    1.0980   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -0.2257   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.9943   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.1050   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -0.4432    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -0.7695    1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.5970    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.6953    2.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -0.9132    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.3910    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7569    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.2987    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -0.3652    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.0380    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    1.8926    2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.5328    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    2.1680    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4568   -0.2096   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5663   -0.1129   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0243   -1.5661    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.1649    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -2.0787    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -1.4335   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.5982   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -3.6325   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0270    1.9023   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.4453   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.4176   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.7393   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -0.2380   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    0.0261    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -1.7623    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -1.2877    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    1.2744    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.9695    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -2.7178   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -2.7159    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -2.7635    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -2.5921   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -2.7140    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -1.1086    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -0.5390    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406    1.1357    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    2.7118    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516    2.2865   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677    2.9379    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.2254    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   -0.5456   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673   -1.6162   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    2.1476   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8054   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    0.6028   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -1.0978   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    0.3340   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    1.7063   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.3253   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    2.0945   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  9 10  1  0
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 36 17  1  0
  1 37  1  0
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 36 87  1  0
 36 88  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.928   8.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.790   7.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.124  -0.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.191   1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.896   3.433   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.237   7.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.801   2.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.033   1.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.567   7.236   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.949   7.508   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.507   1.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.096   5.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.822   6.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.620   3.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.412   3.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.139   3.113   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.613   2.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.668   4.119   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090   5.788   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.097   4.611   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.928   3.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.942   6.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.927  -0.161   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.136   2.891   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.451   5.424   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.458   6.601   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.402  -0.371   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.419   4.882   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.606   5.517   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.129   4.069   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.719   4.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.920   2.798   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.872  -1.377   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.659   1.443   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.967   5.695   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.612  -1.897   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   11   17                                                       
CONECT    9   10   19                                                       
CONECT   10    9   22                                                       
CONECT   11    8   23                                                       
CONECT   12   13   18                                                       
CONECT   13   12   29                                                       
CONECT   14   20   24                                                       
CONECT   15   21   28                                                       
CONECT   16   17   31                                                       
CONECT   17    8   16   18                                                  
CONECT   18   12   17   30                                                  
CONECT   19    9   20   29                                                  
CONECT   20   14   19   28                                                  
CONECT   21   15   25   32                                                  
CONECT   22   10   26   28                                                  
CONECT   23   11   27   33                                                  
CONECT   24   14   30   34                                                  
CONECT   25   21   26   35                                                  
CONECT   26    1    2   22   25                                             
CONECT   27    3    4   23   36                                             
CONECT   28    5   15   20   22                                             
CONECT   29    6   13   19   30                                             
CONECT   30    7   18   24   29                                             
CONECT   31   16                                                            
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   27                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0035853
HETATM    1  C1  UNL     1      -7.230   0.938  -1.877  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.045   1.579  -0.522  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.413   1.881   0.041  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.292   2.740  -0.687  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.350   0.654   0.449  1.00  0.00           C  
HETATM    6  O2  UNL     1      -7.136  -0.484   0.577  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.993   0.220  -0.167  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.334  -0.678   0.794  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.998  -1.267   0.413  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.260  -2.039  -0.857  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.231  -3.012  -0.508  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.859  -0.333   0.401  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.907   0.806  -0.556  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.466   1.098  -0.977  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.244  -0.226  -0.787  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.251  -0.994  -2.077  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.674   0.105  -0.484  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.354  -0.443   0.484  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.653  -0.769   1.759  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.178  -0.597   1.685  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.236   0.695   2.073  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.468  -0.913   0.349  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.371  -2.391   0.193  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.793  -0.757   0.346  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.867  -2.299   0.342  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.532  -0.365   1.631  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.987   1.038   1.643  1.00  0.00           C  
HETATM   28  O5  UNL     1       3.935   1.893   2.026  1.00  0.00           O  
HETATM   29  C24 UNL     1       5.613   1.533   0.396  1.00  0.00           C  
HETATM   30  O6  UNL     1       6.843   2.168   0.664  1.00  0.00           O  
HETATM   31  C25 UNL     1       5.826   0.423  -0.566  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.871  -0.568  -0.189  1.00  0.00           C  
HETATM   33  C27 UNL     1       6.278   1.042  -1.901  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.457  -0.210  -0.866  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.730   0.723  -1.737  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.348   1.110  -1.336  1.00  0.00           C  
HETATM   37  H1  UNL     1      -7.566  -0.113  -1.713  1.00  0.00           H  
HETATM   38  H2  UNL     1      -8.003   1.527  -2.408  1.00  0.00           H  
HETATM   39  H3  UNL     1      -6.303   0.977  -2.483  1.00  0.00           H  
HETATM   40  H4  UNL     1      -8.455   1.667   1.142  1.00  0.00           H  
HETATM   41  H5  UNL     1      -9.176   1.300  -0.490  1.00  0.00           H  
HETATM   42  H6  UNL     1      -8.604   2.972  -0.132  1.00  0.00           H  
HETATM   43  H7  UNL     1      -5.604   2.662  -1.388  1.00  0.00           H  
HETATM   44  H8  UNL     1      -6.199   1.178   1.396  1.00  0.00           H  
HETATM   45  H9  UNL     1      -6.856  -1.221   0.006  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.486   1.176  -0.390  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.277  -0.220  -1.135  1.00  0.00           H  
HETATM   48  H12 UNL     1      -5.024  -1.566   0.938  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.272  -0.165   1.786  1.00  0.00           H  
HETATM   50  H14 UNL     1      -2.845  -2.079   1.198  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.740  -1.434  -1.651  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.428  -2.598  -1.260  1.00  0.00           H  
HETATM   53  H17 UNL     1      -4.400  -3.632  -1.256  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.975   0.209   1.436  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.261   1.753  -0.111  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.499   0.623  -1.471  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.027   1.902  -0.351  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.473   1.445  -2.015  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.699  -1.418  -2.385  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.071  -1.739  -2.143  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.507  -0.238  -2.882  1.00  0.00           H  
HETATM   62  H26 UNL     1       1.979   0.026   2.498  1.00  0.00           H  
HETATM   63  H27 UNL     1       1.966  -1.762   2.126  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.285  -1.288   2.424  1.00  0.00           H  
HETATM   65  H29 UNL     1       0.547   1.274   1.949  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.161  -2.970   0.693  1.00  0.00           H  
HETATM   67  H31 UNL     1      -0.139  -2.718  -0.844  1.00  0.00           H  
HETATM   68  H32 UNL     1       0.570  -2.716   0.755  1.00  0.00           H  
HETATM   69  H33 UNL     1       2.879  -2.764   0.220  1.00  0.00           H  
HETATM   70  H34 UNL     1       4.426  -2.592  -0.596  1.00  0.00           H  
HETATM   71  H35 UNL     1       4.320  -2.714   1.237  1.00  0.00           H  
HETATM   72  H36 UNL     1       5.368  -1.109   1.814  1.00  0.00           H  
HETATM   73  H37 UNL     1       3.875  -0.539   2.504  1.00  0.00           H  
HETATM   74  H38 UNL     1       5.741   1.136   2.477  1.00  0.00           H  
HETATM   75  H39 UNL     1       3.985   2.712   1.468  1.00  0.00           H  
HETATM   76  H40 UNL     1       4.952   2.286  -0.070  1.00  0.00           H  
HETATM   77  H41 UNL     1       6.968   2.938   0.044  1.00  0.00           H  
HETATM   78  H42 UNL     1       7.330  -0.225   0.786  1.00  0.00           H  
HETATM   79  H43 UNL     1       7.767  -0.546  -0.884  1.00  0.00           H  
HETATM   80  H44 UNL     1       6.567  -1.616  -0.181  1.00  0.00           H  
HETATM   81  H45 UNL     1       6.250   2.148  -1.862  1.00  0.00           H  
HETATM   82  H46 UNL     1       7.366   0.805  -2.095  1.00  0.00           H  
HETATM   83  H47 UNL     1       5.743   0.603  -2.754  1.00  0.00           H  
HETATM   84  H48 UNL     1       4.761  -1.098  -1.507  1.00  0.00           H  
HETATM   85  H49 UNL     1       3.648   0.334  -2.800  1.00  0.00           H  
HETATM   86  H50 UNL     1       4.271   1.706  -1.897  1.00  0.00           H  
HETATM   87  H51 UNL     1       1.716   1.325  -2.250  1.00  0.00           H  
HETATM   88  H52 UNL     1       2.340   2.095  -0.803  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4    5
CONECT    3   40   41   42
CONECT    4   43
CONECT    5    6    7   44
CONECT    6   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   12   50
CONECT   10   11   51   52
CONECT   11   53
CONECT   12   13   22   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   17   22
CONECT   16   59   60   61
CONECT   17   18   18   36
CONECT   18   19   24
CONECT   19   20   62   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23
CONECT   23   66   67   68
CONECT   24   25   26   34
CONECT   25   69   70   71
CONECT   26   27   72   73
CONECT   27   28   29   74
CONECT   28   75
CONECT   29   30   31   76
CONECT   30   77
CONECT   31   32   33   34
CONECT   32   78   79   80
CONECT   33   81   82   83
CONECT   34   35   84
CONECT   35   36   85   86
CONECT   36   87   88
END

HMDB0035853
     RDKit          3D
Fasciculol C
 88 91  0  0  0  0  0  0  0  0999 V2000
   -7.2298    0.9381   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453    1.5789   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    1.8812    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924    2.7402   -0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501    0.6543    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1359   -0.4844    0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.2196   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -0.6784    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -1.2667    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -2.0390   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313   -3.0120   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -0.3330    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.8056   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    1.0980   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -0.2257   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.9943   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.1050   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -0.4432    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -0.7695    1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.5970    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.6953    2.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -0.9132    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.3910    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7569    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.2987    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -0.3652    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.0380    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    1.8926    2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.5328    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    2.1680    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    0.4225   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705   -0.5681   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    1.0417   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.2096   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    0.7229   -1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    1.1097   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5663   -0.1129   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0026    1.5275   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3029    0.9766   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4554    1.6674    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1757    1.3000   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6037    2.9723   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.6617   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1992    1.1776    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8558   -1.2210    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.1760   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -0.2198   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -1.5661    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.1649    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -2.0787    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -1.4335   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -2.5982   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -3.6325   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    0.2091    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    1.7532   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.6225   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    1.9023   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.4453   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.4176   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.7393   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -0.2380   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    0.0261    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -1.7623    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -1.2877    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    1.2744    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.9695    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -2.7178   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -2.7159    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -2.7635    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -2.5921   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -2.7140    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -1.1086    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -0.5390    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406    1.1357    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    2.7118    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516    2.2865   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677    2.9379    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.2254    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   -0.5456   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673   -1.6162   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    2.1476   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8054   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    0.6028   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -1.0978   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    0.3340   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    1.7063   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.3253   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    2.0945   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
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  5  7  1  0
  7  8  1  0
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  9 12  1  0
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 36 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
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 36 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b-Methoxy-7-multiflorene	Generator
3Β-methoxy-7-multiflorene	Generator
2alpha,3beta,12alpha,21,24(R),25-Hexahydroxylanost-8-ene	HMDB
Fasciculol C	MeSH

Chemical Formula

C₃₀H₅₂O₆

Average Molecular Weight

508.7303

Monoisotopic Molecular Weight

508.376389396

IUPAC Name

2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-4,5,16-triol

Traditional Name

2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-4,5,16-triol

CAS Registry Number

65694-19-1

SMILES

CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3

InChI Key

YRXIDKUVBPMNRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035853)
Cell membrane (HMDB: HMDB0035853)

Cellular substructure

Extracellular (HMDB: HMDB0035853)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035853)

Source

Endogenous

Endogenous (HMDB: HMDB0035853)

Plant

Plant (HMDB: HMDB0035853)

Animal

Animal (HMDB: HMDB0035853)

Exogenous

Food

Food (HMDB: HMDB0035853)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035853)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035853)

Cellular process

Cell signaling (HMDB: HMDB0035853)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035853)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035853)

Nutrient

Nutrient (HMDB: HMDB0035853)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035853)

Emulsifier (HMDB: HMDB0035853)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	242 - 244 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.035 g/L	ALOGPS
logP	2.75	ALOGPS
logP	1.9	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.62 m³·mol⁻¹	ChemAxon
Polarizability	59.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.543	31661259
DarkChem	[M-H]-	207.211	31661259
DeepCCS	[M-2H]-	256.807	30932474
DeepCCS	[M+Na]+	232.308	30932474
AllCCS	[M+H]+	221.5	32859911
AllCCS	[M+H-H2O]+	220.1	32859911
AllCCS	[M+NH4]+	222.8	32859911
AllCCS	[M+Na]+	223.1	32859911
AllCCS	[M-H]-	218.0	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	224.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fasciculol C	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	3183.7	Standard polar	33892256
Fasciculol C	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	3356.7	Standard non polar	33892256
Fasciculol C	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4239.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fasciculol C,1TMS,isomer #1	CC(C)(O[Si](C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4240.9	Semi standard non polar	33892256
Fasciculol C,1TMS,isomer #2	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4220.8	Semi standard non polar	33892256
Fasciculol C,1TMS,isomer #3	CC(C)(O)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4174.7	Semi standard non polar	33892256
Fasciculol C,1TMS,isomer #4	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4233.4	Semi standard non polar	33892256
Fasciculol C,1TMS,isomer #5	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4213.8	Semi standard non polar	33892256
Fasciculol C,1TMS,isomer #6	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4222.2	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4325.9	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #10	CC(C)(O)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4234.4	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #11	CC(C)(O)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4192.1	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #12	CC(C)(O)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4204.2	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #13	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4161.1	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #14	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4180.4	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #15	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4257.8	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #2	CC(C)(O[Si](C)(C)C)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4289.7	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #3	CC(C)(O[Si](C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4302.8	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #4	CC(C)(O[Si](C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4277.7	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #5	CC(C)(O[Si](C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4291.9	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #6	CC(C)(O)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4249.7	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #7	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4256.3	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #8	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4242.4	Semi standard non polar	33892256
Fasciculol C,2TMS,isomer #9	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4251.3	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #1	CC(C)(O[Si](C)(C)C)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4324.3	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #10	CC(C)(O[Si](C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4266.8	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #11	CC(C)(O)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4166.9	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #12	CC(C)(O)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4120.0	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #13	CC(C)(O)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4143.2	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #14	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4095.9	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #15	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4124.7	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #16	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4214.3	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #17	CC(C)(O)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4029.0	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #18	CC(C)(O)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4042.8	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #19	CC(C)(O)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4114.6	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #2	CC(C)(O[Si](C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4282.4	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #20	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4077.8	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #3	CC(C)(O[Si](C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4278.7	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #4	CC(C)(O[Si](C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4300.2	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #5	CC(C)(O[Si](C)(C)C)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4245.6	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #6	CC(C)(O[Si](C)(C)C)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4193.5	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #7	CC(C)(O[Si](C)(C)C)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4216.6	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #8	CC(C)(O[Si](C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4142.2	Semi standard non polar	33892256
Fasciculol C,3TMS,isomer #9	CC(C)(O[Si](C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4176.6	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #1	CC(C)(O[Si](C)(C)C)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4162.3	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #10	CC(C)(O[Si](C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4096.0	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #11	CC(C)(O)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	3974.3	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #12	CC(C)(O)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	3979.0	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #13	CC(C)(O)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4049.9	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #14	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4035.4	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #15	CC(C)(O)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	3939.3	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #2	CC(C)(O[Si](C)(C)C)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4141.0	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #3	CC(C)(O[Si](C)(C)C)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4159.8	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #4	CC(C)(O[Si](C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4116.4	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #5	CC(C)(O[Si](C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4140.3	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #6	CC(C)(O[Si](C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4236.8	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #7	CC(C)(O[Si](C)(C)C)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3	4047.9	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #8	CC(C)(O[Si](C)(C)C)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3	4064.1	Semi standard non polar	33892256
Fasciculol C,4TMS,isomer #9	CC(C)(O[Si](C)(C)C)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	4120.2	Semi standard non polar	33892256
Fasciculol C,5TMS,isomer #1	CC(C)(O[Si](C)(C)C)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C	4020.1	Semi standard non polar	33892256
Fasciculol C,5TMS,isomer #2	CC(C)(O[Si](C)(C)C)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4028.3	Semi standard non polar	33892256
Fasciculol C,5TMS,isomer #3	CC(C)(O[Si](C)(C)C)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4095.3	Semi standard non polar	33892256
Fasciculol C,5TMS,isomer #4	CC(C)(O[Si](C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	4092.8	Semi standard non polar	33892256
Fasciculol C,5TMS,isomer #5	CC(C)(O[Si](C)(C)C)C(O)CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3	3992.7	Semi standard non polar	33892256
Fasciculol C,5TMS,isomer #6	CC(C)(O)C(CCC(CO[Si](C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C	3914.0	Semi standard non polar	33892256
Fasciculol C,1TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4473.1	Semi standard non polar	33892256
Fasciculol C,1TBDMS,isomer #2	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4463.0	Semi standard non polar	33892256
Fasciculol C,1TBDMS,isomer #3	CC(C)(O)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4421.4	Semi standard non polar	33892256
Fasciculol C,1TBDMS,isomer #4	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4463.2	Semi standard non polar	33892256
Fasciculol C,1TBDMS,isomer #5	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	4450.5	Semi standard non polar	33892256
Fasciculol C,1TBDMS,isomer #6	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4457.8	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4792.8	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #10	CC(C)(O)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4692.7	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #11	CC(C)(O)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	4649.3	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #12	CC(C)(O)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4672.0	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #13	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	4610.6	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #14	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4636.8	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #15	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4730.5	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4755.9	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #3	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4758.0	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #4	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	4736.0	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #5	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4750.8	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #6	CC(C)(O)C(CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4720.7	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #7	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4721.8	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #8	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4709.4	Semi standard non polar	33892256
Fasciculol C,2TBDMS,isomer #9	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4719.2	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C(CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	5015.3	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #10	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4956.8	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #11	CC(C)(O)C(CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4852.3	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #12	CC(C)(O)C(CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4812.2	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #13	CC(C)(O)C(CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4854.7	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #14	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4769.8	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #15	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4810.0	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #16	CC(C)(O)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4906.4	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #17	CC(C)(O)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	4699.1	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #18	CC(C)(O)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4735.0	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #19	CC(C)(O)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4827.5	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4968.9	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #20	CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4761.7	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #3	CC(C)(O[Si](C)(C)C(C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4966.4	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #4	CC(C)(O[Si](C)(C)C(C)(C)C)C(CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4995.2	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #5	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3	4907.2	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #6	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	4873.0	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #7	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4913.3	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #8	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C1CC3	4819.1	Semi standard non polar	33892256
Fasciculol C,3TBDMS,isomer #9	CC(C)(O[Si](C)(C)C(C)(C)C)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3	4860.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3011900000-182b180d2b9ad5b22f29	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasciculol C GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1010019000-83ae2dbedc3681a97370	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fasciculol C , negative-QTOF	splash10-0a4i-0010390000-8dfbca46c1938b30e1ba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fasciculol C , positive-QTOF	splash10-0a4i-0952600000-10077e9b0bf38ffa9eca	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 10V, Positive-QTOF	splash10-00dl-0000910000-445328a0ef9ae02fb23f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 20V, Positive-QTOF	splash10-00di-1001900000-6ca1680cbae2c0a3e885	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 40V, Positive-QTOF	splash10-0fk9-3203900000-db2211bbe4d836e59f2d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 10V, Negative-QTOF	splash10-0a4r-0000960000-418a2ff9d0425a8a4711	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 20V, Negative-QTOF	splash10-0a4r-0000910000-c540e356900676d66a00	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 40V, Negative-QTOF	splash10-0079-9001800000-d85de87843eacae2797c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 10V, Negative-QTOF	splash10-0a4i-0000290000-e56d40a723ae3305ffb5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 20V, Negative-QTOF	splash10-0a4i-3000790000-357f9a998dd84858ed74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 40V, Negative-QTOF	splash10-0a4i-9000510000-876dbc16433f4b783f75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 10V, Positive-QTOF	splash10-00di-0001910000-0f3e73da2214399b0ae2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 20V, Positive-QTOF	splash10-00ai-1109400000-1a247f3251e60f35bda3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasciculol C 40V, Positive-QTOF	splash10-0ku5-5429000000-0e8d1ecae9b77749acf6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014631

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751875

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Fasciculol C (HMDB0035853)

MOL for HMDB0035853 (Fasciculol C)

3D MOL for HMDB0035853 (Fasciculol C)

3D SDF for HMDB0035853 (Fasciculol C)

3D-SDF for HMDB0035853 (Fasciculol C)

PDB for HMDB0035853 (Fasciculol C)

3D PDB for HMDB0035853 (Fasciculol C)

SMILES for HMDB0035853 (Fasciculol C)

INCHI for HMDB0035853 (Fasciculol C)

Structure for HMDB0035853 (Fasciculol C)

3D Structure for HMDB0035853 (Fasciculol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra